Showing Compound Sodium caprate (FDB010262)

Record Information

Version

1.0

Creation date

2010-04-08 22:09:02 UTC

Update date

2025-11-18 23:18:58 UTC

Primary ID

FDB010262

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Sodium caprate

Description

sodium decanoate belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms. Based on a literature review very few articles have been published on sodium decanoate.

CAS Number

1002-62-6

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
Sodium decanoic acid	Generator
Sodium capric acid	Generator
Capric acid sodium salt	biospider
Capric acid, sodium salt	biospider
Caprinic acid sodium salt	biospider
Decanoic acid sodium salt	biospider
Decanoic acid, sodium salt	biospider
Decanoic acid, sodium salt (1:1)	biospider
Sodium caprinate	biospider
Sodium decanoate	biospider
Sodium-n-decanoate	biospider

Predicted Properties

Property	Value	Source
Water Solubility	0.06 g/L	ALOGPS
logP	4.31	ALOGPS
logP	3.59	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	4.95	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	40.13 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	60.31 m³·mol⁻¹	ChemAxon
Polarizability	21.14 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C10H19NaO2

IUPAC name

sodium decanoate

InChI Identifier

InChI=1S/C10H20O2.Na/c1-2-3-4-5-6-7-8-9-10(11)12;/h2-9H2,1H3,(H,11,12);/q;+1/p-1

InChI Key

FIWQZURFGYXCEO-UHFFFAOYSA-M

Isomeric SMILES

[Na+].CCCCCCCCCC([O-])=O

Average Molecular Weight

194.2464

Monoisotopic Molecular Weight

194.128274527

Classification

Description

Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acids and conjugates

Direct Parent

Medium-chain fatty acids

Alternative Parents

Substituents

Medium-chain fatty acid
Carboxylic acid salt
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Not Available

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0900000000-644f71c140b42a7d2281	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-4900000000-bc1c3dcf74d6496c6fd4	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mo-9100000000-14161db8bdef89d79629	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-db38851dbf5e2ec4f309	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-8ebd4a766ee99a8c8c7c	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-11dl-9700000000-d335645a2ad7396f6c50	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13246

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

4457968

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

3419

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Decanoic acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Sodium caprate (FDB010262)

Structure for FDB010262 (Sodium caprate)